4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

C16H24N2O3 — CID 102727428

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C16H24N2O3/c19-15(20)12-7-8-13(10-12)17-16(21)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,11-14H,1-6,9-10H2,(H,17,21)(H,19,20)/t11-,12?,13?,14-/m1/s1
InChIKeyXILGUQRXWFOIER-BLYZHGLHSA-N
MW292.38 g/mol
LogP2.38
Rot. Bonds2

About 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 102727428) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID102727428
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C16H24N2O3/c19-15(20)12-7-8-13(10-12)17-16(21)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,11-14H,1-6,9-10H2,(H,17,21)(H,19,20)/t11-,12?,13?,14-/m1/s1
InChIKeyXILGUQRXWFOIER-BLYZHGLHSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid with MolForge

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Related Compounds

4-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79191673
4-[(2-methylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216891
4-[(2-cyclobutylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024853
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]oxolane-3-carboxylic acid
CID 102727427
4-(cyclooctanecarbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209356
4-(thiomorpholine-4-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216909
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79215858
4-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 102961866
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
4-(cyclopentylamino)cyclopent-2-ene-1-carboxylic acid
CID 82934042
4-[(3-ethylmorpholine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216843
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-bicyclo[2.2.1]heptanyl)methanone
CID 102726157

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 102727428) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)N2CCC[C@H]3CCCC[C@H]32)C1.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is XILGUQRXWFOIER-BLYZHGLHSA-N. The full InChI is InChI=1S/C16H24N2O3/c19-15(20)12-7-8-13(10-12)17-16(21)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,11-14H,1-6,9-10H2,(H,17,21)(H,19,20)/t11-,12?,13?,14-/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 102727428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).